N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C39H37F4N5O8 — CID 138620605

IUPACN-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H37F4N5O8/c40-25-6-11-31-30(19-25)44-38(46-34(50)23-2-1-3-24(18-23)39(41,42)43)47(31)26-7-4-22(5-8-26)21-55-15-14-54-16-17-56-27-9-10-28-29(20-27)37(53)48(36(28)52)32-12-13-33(49)45-35(32)51/h1-3,6,9-11,18-20,22,26,32H,4-5,7-8,12-17,21H2,(H,44,46,50)(H,45,49,51)
InChIKeyHIXWIFGCSKAHLU-UHFFFAOYSA-N
MW779.74 g/mol
LogP5.69
Rot. Bonds13

About N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620605) has the molecular formula C39H37F4N5O8 and a molecular weight of 779.74 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620605
Molecular FormulaC39H37F4N5O8
Molecular Weight779.74 g/mol
Exact Mass779.26
IUPAC NameN-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H37F4N5O8/c40-25-6-11-31-30(19-25)44-38(46-34(50)23-2-1-3-24(18-23)39(41,42)43)47(31)26-7-4-22(5-8-26)21-55-15-14-54-16-17-56-27-9-10-28-29(20-27)37(53)48(36(28)52)32-12-13-33(49)45-35(32)51/h1-3,6,9-11,18-20,22,26,32H,4-5,7-8,12-17,21H2,(H,44,46,50)(H,45,49,51)
InChIKeyHIXWIFGCSKAHLU-UHFFFAOYSA-N
XLogP5.69
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.74
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620605) is N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HIXWIFGCSKAHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F4N5O8/c40-25-6-11-31-30(19-25)44-38(46-34(50)23-2-1-3-24(18-23)39(41,42)43)47(31)26-7-4-22(5-8-26)21-55-15-14-54-16-17-56-27-9-10-28-29(20-27)37(53)48(36(28)52)32-12-13-33(49)45-35(32)51/h1-3,6,9-11,18-20,22,26,32H,4-5,7-8,12-17,21H2,(H,44,46,50)(H,45,49,51).
What are the key properties of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 779.74 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).